ChemSpider 2D Image | N-(4-{[(2-Imino-4-oxo-1,2,3,4-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-alpha-aspartyl-L-arginyl-L-alpha-aspartyl-L-alpha-aspartyl-3-{[2-({[2-({(2beta,3beta,4beta,5alpha,12beta) -15-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0~4,12~.0~5,10~]nonadeca-4(12),5,7,9-tetraen-13-yl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermid in-3-yl}carbonyl)hydrazino]carbonyl}oxy)ethyl]disulfanyl}-L-alanine | C86H109N21O26S2

N-(4-{[(2-Imino-4-oxo-1,2,3,4-tetrahydro-6-pteridinyl)methyl]amino}benzoyl)-L-γ-glutamyl-L-α-aspartyl-L-arginyl-L-α-aspartyl-L-α-aspartyl-3-{[2-({[2-({(2β,3β,4β,5α,12β) -15-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermid in-3-yl}carbonyl)hydrazino]carbonyl}oxy)ethyl]disulfanyl}-L-alanine

  • Molecular FormulaC86H109N21O26S2
  • Average mass1917.041 Da
  • Monoisotopic mass1915.729370 Da
  • ChemSpider ID82963444

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 472.9±0.5 cm3
#H bond acceptors: 47
#H bond donors: 25
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 3
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -4.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 766 Å2
Polarizability: 187.5±0.5 10-24cm3
Surface Tension: 77.9±7.0 dyne/cm
Molar Volume: 1165.2±7.0 cm3

Click to predict properties on the Chemicalize site


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